data_A0J # _chem_comp.id A0J _chem_comp.name "3-BENZYL-3-METHYL-5-(1-METHYLPYRAZOL-4-YL)INDOLIN-2-ONE" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H19 N3 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-03-08 _chem_comp.pdbx_modified_date 2015-05-08 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 317.384 _chem_comp.one_letter_code ? _chem_comp.three_letter_code A0J _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 5ALO _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_component_atom_id _chem_comp_atom.pdbx_component_comp_id _chem_comp_atom.pdbx_ordinal A0J C1 C1 C 0 1 N N N -12.874 -11.792 26.074 -1.594 0.325 1.782 C1 A0J 1 A0J C2 C2 C 0 1 N N R -13.051 -10.290 26.274 -1.367 -0.301 0.404 C2 A0J 2 A0J C3 C3 C 0 1 Y N N -12.597 -9.527 25.062 0.092 -0.643 0.212 C3 A0J 3 A0J C4 C4 C 0 1 Y N N -11.323 -9.276 24.579 1.235 0.121 0.194 C4 A0J 4 A0J C5 C5 C 0 1 Y N N -11.180 -8.526 23.421 2.473 -0.488 -0.010 C5 A0J 5 A0J C6 C6 C 0 1 Y N N -12.297 -8.063 22.742 2.539 -1.867 -0.194 C6 A0J 6 A0J C7 C7 C 0 1 Y N N -13.572 -8.295 23.222 1.390 -2.626 -0.175 C7 A0J 7 A0J C8 C8 C 0 1 Y N N -13.678 -9.026 24.385 0.150 -2.020 0.029 C8 A0J 8 A0J N9 N9 N 0 1 N N N -14.848 -9.380 25.039 -1.132 -2.568 0.089 N9 A0J 9 A0J C10 C10 C 0 1 N N N -14.542 -10.049 26.212 -2.075 -1.635 0.305 C10 A0J 10 A0J O11 O11 O 0 1 N N N -15.343 -10.408 27.060 -3.269 -1.827 0.401 O11 A0J 11 A0J C12 C12 C 0 1 Y N N -9.864 -8.196 22.929 3.713 0.329 -0.030 C12 A0J 12 A0J C13 C13 C 0 1 Y N N -9.417 -7.893 21.618 3.793 1.724 0.142 C13 A0J 13 A0J N14 N14 N 0 1 Y N N -8.107 -7.622 21.580 5.050 2.072 0.060 N14 A0J 14 A0J N15 N15 N 0 1 Y N N -7.728 -7.751 22.863 5.816 0.922 -0.166 N15 A0J 15 A0J C16 C16 C 0 1 Y N N -8.739 -8.086 23.719 4.982 -0.137 -0.213 C16 A0J 16 A0J C17 C17 C 0 1 N N N -6.344 -7.529 23.229 7.272 0.876 -0.319 C17 A0J 17 A0J C18 C18 C 0 1 N N N -12.552 -9.754 27.626 -1.846 0.646 -0.698 C18 A0J 18 A0J C19 C19 C 0 1 Y N N -11.079 -9.900 27.860 -3.313 0.935 -0.511 C19 A0J 19 A0J C20 C20 C 0 1 Y N N -10.538 -11.083 28.335 -3.713 2.007 0.264 C20 A0J 20 A0J C21 C21 C 0 1 Y N N -9.178 -11.196 28.533 -5.059 2.272 0.436 C21 A0J 21 A0J C22 C22 C 0 1 Y N N -8.362 -10.120 28.263 -6.005 1.464 -0.168 C22 A0J 22 A0J C23 C23 C 0 1 Y N N -8.882 -8.928 27.812 -5.605 0.393 -0.943 C23 A0J 23 A0J C24 C24 C 0 1 Y N N -10.241 -8.827 27.614 -4.259 0.131 -1.119 C24 A0J 24 A0J H11C H11C H 0 0 N N N -13.213 -12.325 26.974 -1.003 1.236 1.869 H11C A0J 25 A0J H12C H12C H 0 0 N N N -13.469 -12.119 25.208 -2.651 0.565 1.903 H12C A0J 26 A0J H13C H13C H 0 0 N N N -11.812 -12.015 25.894 -1.291 -0.381 2.556 H13C A0J 27 A0J H181 H181 H 0 0 N N N -12.802 -8.684 27.682 -1.283 1.578 -0.646 H181 A0J 28 A0J H182 H182 H 0 0 N N N -13.080 -10.297 28.424 -1.688 0.181 -1.671 H182 A0J 29 A0J H4 H4 H 0 1 N N N -10.455 -9.658 25.096 1.174 1.190 0.337 H4 A0J 30 A0J H6 H6 H 0 1 N N N -12.168 -7.512 21.822 3.495 -2.344 -0.352 H6 A0J 31 A0J H7 H7 H 0 1 N N N -14.445 -7.920 22.709 1.448 -3.695 -0.318 H7 A0J 32 A0J H9 H9 H 0 1 N N N -15.772 -9.182 24.713 -1.321 -3.514 -0.014 H9 A0J 33 A0J H13 H13 H 0 1 N N N -10.060 -7.882 20.750 2.961 2.391 0.312 H13 A0J 34 A0J H16 H16 H 0 1 N N N -8.671 -8.233 24.787 5.267 -1.167 -0.369 H16 A0J 35 A0J H171 H171 H 0 0 N N N -5.764 -7.267 22.332 7.736 0.734 0.657 H171 A0J 36 A0J H172 H172 H 0 0 N N N -6.285 -6.706 23.956 7.543 0.048 -0.975 H172 A0J 37 A0J H173 H173 H 0 0 N N N -5.932 -8.445 23.677 7.622 1.813 -0.754 H173 A0J 38 A0J H20 H20 H 0 1 N N N -11.184 -11.921 28.551 -2.974 2.638 0.736 H20 A0J 39 A0J H24 H24 H 0 1 N N N -10.659 -7.896 27.261 -3.946 -0.705 -1.728 H24 A0J 40 A0J H21 H21 H 0 1 N N N -8.756 -12.121 28.897 -5.372 3.109 1.042 H21 A0J 41 A0J H22 H22 H 0 1 N N N -7.296 -10.213 28.408 -7.056 1.671 -0.033 H22 A0J 42 A0J H23 H23 H 0 1 N N N -8.235 -8.086 27.617 -6.344 -0.239 -1.415 H23 A0J 43 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal A0J C1 C2 SING N N 1 A0J C2 C3 SING N N 2 A0J C2 C10 SING N N 3 A0J C2 C18 SING N N 4 A0J C3 C4 SING Y N 5 A0J C3 C8 DOUB Y N 6 A0J C4 C5 DOUB Y N 7 A0J C5 C6 SING Y N 8 A0J C5 C12 SING N N 9 A0J C6 C7 DOUB Y N 10 A0J C7 C8 SING Y N 11 A0J C8 N9 SING N N 12 A0J N9 C10 SING N N 13 A0J C10 O11 DOUB N N 14 A0J C12 C13 SING Y N 15 A0J C12 C16 DOUB Y N 16 A0J C13 N14 DOUB Y N 17 A0J N14 N15 SING Y N 18 A0J N15 C16 SING Y N 19 A0J N15 C17 SING N N 20 A0J C18 C19 SING N N 21 A0J C19 C20 SING Y N 22 A0J C19 C24 DOUB Y N 23 A0J C20 C21 DOUB Y N 24 A0J C21 C22 SING Y N 25 A0J C22 C23 DOUB Y N 26 A0J C23 C24 SING Y N 27 A0J C1 H11C SING N N 28 A0J C1 H12C SING N N 29 A0J C1 H13C SING N N 30 A0J C18 H181 SING N N 31 A0J C18 H182 SING N N 32 A0J C4 H4 SING N N 33 A0J C6 H6 SING N N 34 A0J C7 H7 SING N N 35 A0J N9 H9 SING N N 36 A0J C13 H13 SING N N 37 A0J C16 H16 SING N N 38 A0J C17 H171 SING N N 39 A0J C17 H172 SING N N 40 A0J C17 H173 SING N N 41 A0J C20 H20 SING N N 42 A0J C24 H24 SING N N 43 A0J C21 H21 SING N N 44 A0J C22 H22 SING N N 45 A0J C23 H23 SING N N 46 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor A0J InChI InChI 1.03 "InChI=1S/C20H19N3O/c1-20(11-14-6-4-3-5-7-14)17-10-15(16-12-21-23(2)13-16)8-9-18(17)22-19(20)24/h3-10,12-13H,11H2,1-2H3,(H,22,24)/t20-/m1/s1" A0J InChIKey InChI 1.03 PXFSEAGTJRSUCG-HXUWFJFHSA-N A0J SMILES_CANONICAL CACTVS 3.385 "Cn1cc(cn1)c2ccc3NC(=O)[C@](C)(Cc4ccccc4)c3c2" A0J SMILES CACTVS 3.385 "Cn1cc(cn1)c2ccc3NC(=O)[C](C)(Cc4ccccc4)c3c2" A0J SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C[C@]1(c2cc(ccc2NC1=O)c3cnn(c3)C)Cc4ccccc4" A0J SMILES "OpenEye OEToolkits" 1.7.6 "CC1(c2cc(ccc2NC1=O)c3cnn(c3)C)Cc4ccccc4" # loop_ _pdbx_chem_comp_identifier.comp_id _pdbx_chem_comp_identifier.type _pdbx_chem_comp_identifier.program _pdbx_chem_comp_identifier.program_version _pdbx_chem_comp_identifier.identifier A0J "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(3R)-3-methyl-5-(1-methylpyrazol-4-yl)-3-(phenylmethyl)-1H-indol-2-one" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site A0J "Create component" 2015-03-08 EBI A0J "Initial release" 2015-05-13 RCSB #